2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide

• ChemBase ID: 515298
• Molecular Formular: C13H16F3N3O
• Molecular Mass: 287.2808496
• Monoisotopic Mass: 287.12454681
• SMILES: C(CNC(=O)C(N1CCCC1)c1cnccc1)(F)(F)F
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCC(F)(F)F
• InChI: InChI=1S/C13H16F3N3O/c14-13(15,16)9-18-12(20)11(19-6-1-2-7-19)10-4-3-5-17-8-10/h3-5,8,11H,1-2,6-7,9H2,(H,18,20)
• InChIKey: YAUPSSPQWHMFND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
• IUPAC Traditional name: 2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
• Synonyms: 2-(3-pyridinyl)-2-(1-pyrrolidinyl)-N-(2,2,2-trifluoroethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.489911
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2872737
• LogD (pH = 7.4): 1.126349
• Log P: 1.164537
• Molar Refractivity: 67.9837 cm^3
• Polarizability: 25.488056 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.4
• LOG S: -1.19
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5